N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide

• ChemBase编号: 575699
• 分子式: C19H22N6O
• 平均质量: 350.41758
• 单一同位素质量: 350.18550935
• SMILES: c1(nc(c(C(=O)NCc2cn(nc2)Cc2ccccc2)cn1)C)N(C)C
• Canonical SMILES: O=C(c1cnc(nc1C)N(C)C)NCc1cnn(c1)Cc1ccccc1
• InChI: InChI=1S/C19H22N6O/c1-14-17(11-21-19(23-14)24(2)3)18(26)20-9-16-10-22-25(13-16)12-15-7-5-4-6-8-15/h4-8,10-11,13H,9,12H2,1-3H3,(H,20,26)
• InChIKey: OZQSPDUWQPBVRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide
• IUPAC传统名: N-[(1-benzylpyrazol-4-yl)methyl]-2-(dimethylamino)-4-methylpyrimidine-5-carboxamide
• 别名: N-[(1-benzyl-1H-pyrazol-4-yl)methyl]-2-(dimethylamino)-4-methyl-5-pyrimidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.971796
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.917999
• LogD (pH = 7.4): 1.9190447
• Log P: 1.9190582
• 摩尔折射率: 113.7921 cm^3
• 极化性: 37.559307 Å^3
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.36
• LOG S: -3.77
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6